2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid

C31H33ClN4O4 — CID 90808358

About 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid

2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid (PubChem CID 90808358) has the molecular formula C31H33ClN4O4 and a molecular weight of 561.08 g/mol. Its IUPAC name is 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid
• PubChem CID: 90808358
• Molecular Formula: C31H33ClN4O4
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.22
• IUPAC Name: 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid
• SMILES: CN(C)CCCCC(=O)N(C)c1ccc(/N=C(\c2ccc(CC(=O)O)cc2)C2C(=O)Nc3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C31H33ClN4O4/c1-35(2)17-5-4-6-27(37)36(3)24-14-12-23(13-15-24)33-30(21-9-7-20(8-10-21)18-28(38)39)29-25-16-11-22(32)19-26(25)34-31(29)40/h7-16,19,29H,4-6,17-18H2,1-3H3,(H,34,40)(H,38,39)/b33-30+
• InChIKey: DAWVIUHHAJNJIQ-KKYHWDRJSA-N
• XLogP: 5.52
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid (CID 90808358) is 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid is CN(C)CCCCC(=O)N(C)c1ccc(/N=C(\c2ccc(CC(=O)O)cc2)C2C(=O)Nc3cc(Cl)ccc32)cc1.

What is the InChIKey of 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid?

The InChIKey is DAWVIUHHAJNJIQ-KKYHWDRJSA-N. The full InChI is InChI=1S/C31H33ClN4O4/c1-35(2)17-5-4-6-27(37)36(3)24-14-12-23(13-15-24)33-30(21-9-7-20(8-10-21)18-28(38)39)29-25-16-11-22(32)19-26(25)34-31(29)40/h7-16,19,29H,4-6,17-18H2,1-3H3,(H,34,40)(H,38,39)/b33-30+.

What are the key properties of 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid?

2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid has a molecular weight of 561.08 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[5-(dimethylamino)pentanoyl-methylamino]phenyl]carbonimidoyl]phenyl]acetic acid is sourced from PubChem (CID 90808358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).